(3-bromo-4-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine

C14H17BrClN3 — CID 105041750

IUPAC(3-bromo-4-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine
SMILESCc1ccc(C(N)c2c(Cl)cnn2C(C)C)cc1Br
InChIInChI=1S/C14H17BrClN3/c1-8(2)19-14(12(16)7-18-19)13(17)10-5-4-9(3)11(15)6-10/h4-8,13H,17H2,1-3H3
InChIKeyXLKHVASIAVNNSW-UHFFFAOYSA-N
MW342.67 g/mol
LogP4.24
Rot. Bonds3

About (3-bromo-4-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine

(3-bromo-4-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine (PubChem CID 105041750) has the molecular formula C14H17BrClN3 and a molecular weight of 342.67 g/mol. Its IUPAC name is (3-bromo-4-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine.

Molecular Properties

Compound Name(3-bromo-4-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine
PubChem CID105041750
Molecular FormulaC14H17BrClN3
Molecular Weight342.67 g/mol
Exact Mass341.03
IUPAC Name(3-bromo-4-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine
SMILESCc1ccc(C(N)c2c(Cl)cnn2C(C)C)cc1Br
InChIInChI=1S/C14H17BrClN3/c1-8(2)19-14(12(16)7-18-19)13(17)10-5-4-9(3)11(15)6-10/h4-8,13H,17H2,1-3H3
InChIKeyXLKHVASIAVNNSW-UHFFFAOYSA-N
XLogP4.24
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.67
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chloro-1-propan-2-ylpyrazol-5-yl)-(3,4-dimethylphenyl)methanamine
CID 105041637
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(3-fluoro-4-methylphenyl)methanamine
CID 114646818
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-fluorophenyl)methanamine
CID 114646229
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1H-inden-5-yl)methanamine
CID 105041746
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-ethylphenyl)methanamine
CID 114646624
(2-bromo-3-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine
CID 107985415
(4-chloro-1-propan-2-ylpyrazol-5-yl)-quinolin-6-ylmethanamine
CID 114651326
(3-bromothiophen-2-yl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine
CID 105041950
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chlorophenyl)methanamine
CID 114646500
(2-chloro-4-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine
CID 106858641
(4-chloro-1-propan-2-ylpyrazol-5-yl)-[4-(difluoromethoxy)phenyl]methanamine
CID 105041901
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-4-methylphenyl)methanamine
CID 105042971

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine?
The IUPAC name of (3-bromo-4-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine (CID 105041750) is (3-bromo-4-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine.
What is the SMILES notation for (3-bromo-4-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine?
The canonical SMILES for (3-bromo-4-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine is Cc1ccc(C(N)c2c(Cl)cnn2C(C)C)cc1Br.
What is the InChIKey of (3-bromo-4-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine?
The InChIKey is XLKHVASIAVNNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN3/c1-8(2)19-14(12(16)7-18-19)13(17)10-5-4-9(3)11(15)6-10/h4-8,13H,17H2,1-3H3.
What are the key properties of (3-bromo-4-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine?
(3-bromo-4-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine has a molecular weight of 342.67 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine is sourced from PubChem (CID 105041750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).